1-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 546191
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1nc(no1)c1c(C)cccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1onc(n1)c1ccccc1C)C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-12(2)10-15-11-17(25(5)23-15)19(26)21-14(4)20-22-18(24-27-20)16-9-7-6-8-13(16)3/h6-9,11-12,14H,10H2,1-5H3,(H,21,26)
• InChIKey: CZSYRZMAZOUTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.087812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8749008
• LogD (pH = 7.4): 3.874986
• Log P: 3.8749871
• 摩尔折射率: 126.6839 cm^3
• 极化性: 39.4547 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.86
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6